Mrv1572004021605022D          

 20 19  0  0  0  0            999 V2000
   -0.2067    3.9187    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.0326    3.9187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -2.6812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1107   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
CHEM018387

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[Cl-].CCCC1=NC=C(C[N+]2=C(C)C=CC=C2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N4.2ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1

> <INCHI_KEY>
PJBQYZZKGNOKNJ-UHFFFAOYSA-M

> <FORMULA>
C14H20Cl2N4

> <MOLECULAR_WEIGHT>
315.24

> <EXACT_MASS>
314.1065021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.77090143237124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium hydrochloride chloride

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-2.3084050894717456

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.809544233946866

> <JCHEM_PKA_STRONGEST_BASIC>
5.334555004522234

> <JCHEM_POLAR_SURFACE_AREA>
55.68

> <JCHEM_REFRACTIVITY>
75.04060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(4-amino-2-propylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium hydrochloride chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Amprolium hydrochloride

> <CAS>
137-88-2

> <SYNONYMS>
Amprolium

$$$$